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Updated: Jun 25, 2025

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使用IFSQSARSAR识别物理化学性质估计中的不确定性

Trevor N Brown1, Alessandro Sangion2, Jon A Arnot2,3,4

  • 1ARC Arnot Research & Consulting, Toronto, ON, M4C 2B4, Canada. trevor.n.brown@gmail.com.

Journal of cheminformatics
|May 30, 2024
PubMed
概括

新的定量结构-活性关系 (QSAR) 模型预测了新化学品的关键物理化学性质. 这些模型被整合到IFSQSAR包中,为化学危险和风险评估提供了宝贵的见解.

关键词:
亚伯拉罕解法模型的解法模型适用性领域 适用性领域化学性质 化学性质亨利定律常数 亨利定律常数八醇水分区分的方法这是一个PPLFER.预测不确定性 预测不确定性这就是QSPR.可溶性 溶解度 可溶性 溶解度蒸汽压力的蒸汽压力.

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